Saunak Das

2 Questions 11 Answers 0 Followers

Questions related from Saunak Das

Is there a possibility to perform electronic structure calculations (geometry optimization) using DFT under applied external field (Turbomole for eg)?

It is hypothesized that the nature/energies/electron distribution of the frontier orbitals of a molecule changes under external field condition. Under applied bias, the molecule can be...

28 February 2021 6,632 4 View

Can someone hint at anhydrous active methylene (sigma donor) nucleophiles (e.g. Malononitrile, but preferably more anhydrous)?

The idea is to use base to create an anhydrous strong nucleophile, which needs to be as anhydrous as possible. Also the nucleophile should act as a sigma donor and not pi. Any leads is much...

18 September 2019 8,681 4 View